Experimental and theoretical investigation of hydrogen bonded supramolecular assemblies through water molecules in a copper(II)-EGTA complex

Ruchi Gaur; Sourav Roy; Parashuram Kallem; Fawzi Banat

doi:10.1016/j.molstruc.2022.133400

Experimental and theoretical investigation of hydrogen bonded supramolecular assemblies through water molecules in a copper(II)-EGTA complex

Ruchi Gaur
, Sourav Roy
, Parashuram Kallem
, Fawzi Banat

Chemical and Petroleum Engineering

Indian Institute of Science

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

A dinuclear copper(II) complex [Cu₂(EGTA)(H₂O)₂]·(H₂O) has been hydrothermally isolated. The structure of the complex is determined by single crystal X-ray diffraction and characterized by various spectroscopic techniques. Both copper centres adopt (4+1) distorted square pyramidal geometries. Due to the presence of water molecules in the structure, hydrogen bonds are mainly observed in the crystal packing. The energy associated with the hydrogen bonds is determined using DFT calculations. These interactions are also studied using hirshfeld surface analysis and energy frameworks.

Original language	British English
Article number	133400
Journal	Journal of Molecular Structure
Volume	1265
DOIs	https://doi.org/10.1016/j.molstruc.2022.133400
State	Published - 5 Oct 2022

Keywords

Copper(II) complex
DFT calculation
Energy framework
Hirshfeld surface analysis
Supramolecular assembly

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10.1016/j.molstruc.2022.133400

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title = "Experimental and theoretical investigation of hydrogen bonded supramolecular assemblies through water molecules in a copper(II)-EGTA complex",

abstract = "A dinuclear copper(II) complex [Cu2(EGTA)(H2O)2]·(H2O) has been hydrothermally isolated. The structure of the complex is determined by single crystal X-ray diffraction and characterized by various spectroscopic techniques. Both copper centres adopt (4+1) distorted square pyramidal geometries. Due to the presence of water molecules in the structure, hydrogen bonds are mainly observed in the crystal packing. The energy associated with the hydrogen bonds is determined using DFT calculations. These interactions are also studied using hirshfeld surface analysis and energy frameworks.",

keywords = "Copper(II) complex, DFT calculation, Energy framework, Hirshfeld surface analysis, Supramolecular assembly",

author = "Ruchi Gaur and Sourav Roy and Parashuram Kallem and Fawzi Banat",

note = "Funding Information: Authors (Ruchi Gaur and Sourav Roy) are grateful to the authorities of UGC (D S Kothari fellowship) Pune, India for their financial support. Authors (Parashuram Kallem and Fawzi Banat) would like to thank the Center for Membranes and Advanced Water Technology (CMAT) at Khalifa University of Science and Technology, the United Arab Emirates for financial support through Grant No. RC2-2018-009. Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

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doi = "10.1016/j.molstruc.2022.133400",

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AU - Gaur, Ruchi

AU - Roy, Sourav

AU - Kallem, Parashuram

AU - Banat, Fawzi

N1 - Funding Information: Authors (Ruchi Gaur and Sourav Roy) are grateful to the authorities of UGC (D S Kothari fellowship) Pune, India for their financial support. Authors (Parashuram Kallem and Fawzi Banat) would like to thank the Center for Membranes and Advanced Water Technology (CMAT) at Khalifa University of Science and Technology, the United Arab Emirates for financial support through Grant No. RC2-2018-009. Publisher Copyright: © 2022 Elsevier B.V.

PY - 2022/10/5

Y1 - 2022/10/5

N2 - A dinuclear copper(II) complex [Cu2(EGTA)(H2O)2]·(H2O) has been hydrothermally isolated. The structure of the complex is determined by single crystal X-ray diffraction and characterized by various spectroscopic techniques. Both copper centres adopt (4+1) distorted square pyramidal geometries. Due to the presence of water molecules in the structure, hydrogen bonds are mainly observed in the crystal packing. The energy associated with the hydrogen bonds is determined using DFT calculations. These interactions are also studied using hirshfeld surface analysis and energy frameworks.

AB - A dinuclear copper(II) complex [Cu2(EGTA)(H2O)2]·(H2O) has been hydrothermally isolated. The structure of the complex is determined by single crystal X-ray diffraction and characterized by various spectroscopic techniques. Both copper centres adopt (4+1) distorted square pyramidal geometries. Due to the presence of water molecules in the structure, hydrogen bonds are mainly observed in the crystal packing. The energy associated with the hydrogen bonds is determined using DFT calculations. These interactions are also studied using hirshfeld surface analysis and energy frameworks.

KW - Copper(II) complex

KW - DFT calculation

KW - Energy framework

KW - Hirshfeld surface analysis

KW - Supramolecular assembly

UR - https://www.scopus.com/pages/publications/85131681977

U2 - 10.1016/j.molstruc.2022.133400

DO - 10.1016/j.molstruc.2022.133400

M3 - Article

AN - SCOPUS:85131681977

SN - 0022-2860

VL - 1265

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

M1 - 133400

ER -

Experimental and theoretical investigation of hydrogen bonded supramolecular assemblies through water molecules in a copper(II)-EGTA complex

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Keywords

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